1-dodecal1 – 12 aldehyde

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:112-54-9

MDL number:MFCD00007017

EINECS number:203-983-6

RTECS number:JR1910000

BRN number:1703917

PubChem number:24893661

Physical property data

1. Properties: colorless liquid or white waxy solid.

2. Density (g/mL, 15℃): 0.8352

3. Relative density (20℃, 4℃): 0.8286

4. Melting point (ºC): 43~44

5. Boiling point (ºC, normal pressure): 250

6. Boiling point (ºC, 13.3KPa): 184-185

7. Relative density (25℃, 4℃): 0.8249

8. Flash point (ºC): 101

9. Refractive index _(n²⁰_D): 1.4309

10. Refractive index at room temperature (n²⁵) : 1.4320

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper explosion limit (%, V/V): Undetermined

18. The lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in 90% ethanol, insoluble in water.

Toxicological data

1. Irritation: Rabbit transdermal: 500mg/24H Moderately irritating.

2. Acute toxicity: Rat oral LD5O: 23gm/kg

Ecological data

No harm to water bodies.

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 57.83

2. Molar volume (cm³/mol): 223.9

3. Isotonic specific volume (90.2K): 518.4

4. Surface tension (dyne/cm): 28.7

5. Polarizability (10^-24cm³): 22.92

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 10

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 99.3

10. Number of isotope atoms :0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxides.

2. Colorless to light yellow oily liquid, solidifies at low temperature. It has a strong fatty aroma and has a strong aroma similar to pine needle oil and orange oil. Unstable in acidic and alkaline media. Soluble in ethanol and most non-volatile oils and mineral oils, occasionally turbid in propylene glycol, insoluble in glycerol and water.
Natural products are found in lemon oil, white lemon oil, sweet orange oil, rue oil and fir oil.

3. Exist in mainstream smoke.

Storage method

1. Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire. Store away from oxidizing agents.

2. Storage temperature <4ºC

Synthesis method

1. Prepared by the oxidation of dodecanol and the reduction of dodecanoic acid. The reduction of dodecanoic acid to dodecanal is carried out in the presence of formic acid and methanol at 250-330°C. The reduction product is separated from the acid water, washed with water, and dodecaldehyde is separated by distillation under reduced pressure. The reduction reaction requires titanium dioxide or manganese carbonate as a catalyst. Manganese carbonate is obtained from the reaction of sulfuric acid and sodium carbonate.

Purpose

1. It is an organic synthesis intermediate and spice. When diluted, it has a strong and long-lasting aroma like violet. It can be used in jasmine, moonflower, lily of the valley and violet essences.

2.It can also be used in food flavors such as cream, banana, and orange.